quantaosun / notebookLinks
My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock, MD with Charmm GUI and QSAR etc, never expect the format is perfect.
☆26Updated 3 years ago
Alternatives and similar repositories for notebook
Users that are interested in notebook are comparing it to the libraries listed below
Sorting:
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆28Updated 8 months ago
- Computational Chemistry Workflows☆54Updated 3 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆22Updated 5 years ago
- Fully automated high-throughput MD pipeline☆63Updated last month
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- ☆20Updated 2 years ago
- Scripts to do docking, single virtual screening, and etc.☆20Updated last year
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 3 years ago
- ☆50Updated 3 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Updated 3 years ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆67Updated 4 months ago
- ☆33Updated last year
- ☆26Updated 2 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…☆21Updated last year
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 2 months ago
- ☆55Updated last year
- Python package to facilitate the use of popular docking software☆16Updated 2 years ago
- ☆17Updated 2 years ago
- a tool for protein-ligand binding affinity prediction☆37Updated 2 years ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆25Updated 2 years ago
- model builder for molecular dynamics simulations☆13Updated 2 years ago
- ☆27Updated 2 years ago
- ☆28Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆45Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- Open-source online virtual screening tools for large databases☆28Updated last year
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆70Updated last year